Structure validation in chemical crystallography
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TLDR
This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.Abstract:
Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions.read more
Citations
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Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Journal ArticleDOI
SHELXT - Integrated space-group and crystal- structure determination
TL;DR: This work automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.
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The Cambridge Structural Database
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
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PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors
TL;DR: The SQUEEZE method is documents as an alternative means of addressing the solvent disorder issue and conveniently interfaces with the 2014 version of the least-squares refinement program SHELXL, and many twinned structures containing disordered solvents are now also treatable by SQUEEze.
References
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